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NCID-ZINC05833202

 MMsINC code: MMs02504068
Type: Neutral
Formula: C25H39N4O11P
SMILES:   P(OCC1OC(N2C=CC(=O)NC2=O)CC1)(OCOC(=O)CN1CCCCC1)(OCOC(=O)CN1
CCCCC1)=O
InChI:   InChI=1/C25H39N4O11P/c30-21-9-14-29(25(33)26-21)22-8-7-20(40-22)17-37-41(34,38-18-35-23(31)15-27-10-3-1-4-11-27)39-19-36-24(32)16-28-12-5-2-6-13-28/h9,14,20,22H,1-8,10-13,15-19H2,(H,26,30,33)/t20-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=30.2694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 602.578 g/mol  logS: -2.68963  SlogP: 0.6179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711458  Sterimol/B1: 2.30127  Sterimol/B2: 2.40809  Sterimol/B3: 7.24042
  Sterimol/B4: 11.5238  Sterimol/L: 22.2356 
 
 Surface and Volume Properties
  Accessible surface: 938.146  Positive charged surface: 701.547  Negative charged surface: 236.599  Volume: 533.25
  Hydrophobic surface: 708.418  Hydrophilic surface: 229.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02504069
NCID-ZINC05833202